Electronic properties such as density of state, energy gap, HOMO (the highest occupied molecular orbital) level, LUMO (the lowest unoccupied molecular orbital) level and density of bonds, as well as spectroscopic properties like infrared (IR), Raman scattering, force constant, and reduced masses for coronene C24, reduced graphene oxide (rGO) C24O5and interaction between C24O5and NO2gas molecules were investigated. Density functional theory (DFT) with the exchange hybrid function B3LYP with 6-311G** basis sets through the Gaussian 09 W software program was used to do these calculations. Gaussian view 05 was employed as a supplementary software to investigate the geometrical structure of C24, C24O5and the interaction of C24O5with NO2gas molecule. It shows the energy gap of coronene C243.5 eV because the effect of quantum confinement and the Coulomb interaction geometry greatly influence the quasi-particle band gap and C24Oxwhere x = 1–7 was from 0.89 eV to 1.6862 eV a function of number of oxygen atoms and compared with the experiment value of graphene oxide which was between 1 eV and 2.2 eV. The spectroscopic properties were compared with the experiment value of graphene, graphene oxide and NO2longitudinal optical (LO) modes of 1 585, 1 582 and 1 600 cm−1, respectively. The transition state of the interaction of rGO with nitrogen dioxide and Gibbs energy, enthalpy, activation entropy and reaction at various temperatures between 25°C and 100°C were calculated. The activation energy of C24O5with nitrogen dioxide decreases with increasing temperature.
New series of 4,4'-((2-(Aryl)-1H-benzo[d]imidazole-1,3(2H)-diyl)bis(methylene))Diphenol(3a-g) was successfully synthesized from cyclization of the reduction product of bis Schiff bases (2) with aryl aldehydes bearing phenolic hydroxyl in the presence of acetic acid. The structure of these compounds was identified from FT-IR, 1H NMR, 13C NMR and EIMs. The Antioxidant capability was screened by DPPH and FRAP assays. Both assays showed antioxidant capability more than BHT as well. Compounds 3b and 3c showed antioxidant capacity slightly less than ascorbic acid. The docking study for theses compound was carried out as III DNA polymerase inhibitor. The results of docking demonstrated that the increase in hinderances around phenolic hydr
... Show MoreThe general budget is usually linked to the role of the state in public life and economic activity, whether this role is neutral or interventionist and thus reflects the general objectives that the state seeks to achieve.
for importance of the public budget in clarifying the image of the political state philosophy and its objectives it seeks to achieve on the one hand and clarifying the degree and rank it occupies in the ladder of development among the other countries. This study is intended to highlight the concepts of the general budget and how its concept has evolved since the Middle Ages. Of the importance of the general budget in Iraq was not based on scientific and objective and then the study
... Show MoreIn this paper, the maximum likelihood estimator and the Bayes estimator of the reliability function for negative exponential distribution has been derived, then a Monte –Carlo simulation technique was employed to compare the performance of such estimators. The integral mean square error (IMSE) was used as a criterion for this comparison. The simulation results displayed that the Bayes estimator performed better than the maximum likelihood estimator for different samples sizes.
In this paper, we introduce the notion of a 2-prime module as a generalization of prime module E over a ring R, where E is said to be prime module if (0) is a prime submodule. We introduced the concept of the 2-prime R-module. Module E is said to be 2-prime if (0) is 2-prime submodule of E. where a proper submodule K of module E is 2-prime submodule if, whenever rR, xE, E, Thus xK or [K: E].
This book includes four main chapters: 1. Indefinite Integral. 2. Methods of Integration. 3. Definite Integral. 4. Multiple Integral. In addition to many examples and exercises for the purpose of acquiring the student's ability to think correctly in solving mathematical questions.
In this paper we introduced the concept of 2-pure submodules as a generalization of pure submodules, we study some of its basic properties and by using this concept we define the class of 2-regular modules, where an R-module M is called 2-regular module if every submodule is 2-pure submodule. Many results about this concept are given.
The aim of this research is to construct an educational program in light of the theory of behavioral cognitive and its impact on the development of the efficient response to students affected by crises (centers of your right to education). To achieve the objectives of the research, two scales were developed by the researcher in addition to two equivalent hypotheses were formulated. The scale contains (26) items divided into five fields; for its validity and reliability were derived based on the measure of efficient response, an educational program based on the theory of behavioral cognition. The test and the educational program were applied to a sample of (60) students from the centers of your right to education, divided into experimenta
... Show MoreCalculating similarities between texts that have been written in one language or multiple languages still one of the most important challenges facing the natural language processing. This work offers many approaches that used for the texts similarity. The proposed system will find the similarity between two Arabic texts by using hybrid similarity measures techniques: Semantic similarity measure, Cosine similarity measure and N-gram ( using the Dice similarity measure). In our proposed system we will design Arabic SemanticNet that store the keywords for a specific field(computer science), by this network we can find semantic similarity between words according to specific equations. Cosine and N-gram similarity measures are used in order t
... Show MoreThe concepts of nonlinear mixed summable families and maps for the spaces that only non-void sets are developed. Several characterizations of the corresponding concepts are achieved and the proof for a general Pietsch Domination-type theorem is established. Furthermore, this work has presented plenty of composition and inclusion results between different classes of mappings in the abstract settings. Finally, a generalized notation of mixing maps and their characteristics are extended to a more general setting.